[4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-methylphenyl]methanamine

C17H21NO2S — CID 114486133

IUPAC[4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-methylphenyl]methanamine
SMILESCc1ccc(S(=O)(=O)Cc2ccc(CN)cc2C)cc1C
InChIInChI=1S/C17H21NO2S/c1-12-4-7-17(9-13(12)2)21(19,20)11-16-6-5-15(10-18)8-14(16)3/h4-9H,10-11,18H2,1-3H3
InChIKeyBVUGFNHPBJBTCB-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.04
Rot. Bonds4

About [4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-methylphenyl]methanamine

[4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-methylphenyl]methanamine (PubChem CID 114486133) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is [4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-methylphenyl]methanamine.

Molecular Properties

Compound Name[4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-methylphenyl]methanamine
PubChem CID114486133
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name[4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-methylphenyl]methanamine
SMILESCc1ccc(S(=O)(=O)Cc2ccc(CN)cc2C)cc1C
InChIInChI=1S/C17H21NO2S/c1-12-4-7-17(9-13(12)2)21(19,20)11-16-6-5-15(10-18)8-14(16)3/h4-9H,10-11,18H2,1-3H3
InChIKeyBVUGFNHPBJBTCB-UHFFFAOYSA-N
XLogP3.04
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(3-fluorophenyl)sulfonylmethyl]-3-methylphenyl]methanamine
CID 114486173
[4-[(3-bromophenyl)sulfonylmethyl]-3-methylphenyl]methanamine
CID 114486162
(4-ethylsulfonyl-2-methylphenyl)methanamine
CID 112594406
4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-fluoroaniline
CID 64768886
[3-methyl-4-(nitrosomethyl)phenyl]methanamine
CID 142082936
3-[(3,4-dimethylphenyl)sulfonylmethyl]furan-2-carboxylic acid
CID 43153115
4-(4-ethyl-3-methylphenyl)sulfonyl-1,2-dimethylbenzene
CID 90181116
3-(3,4-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine
CID 116853145
3-(3,4-dimethylphenyl)sulfonyl-2-methylpropan-1-amine
CID 64697371
[3-[(4-chlorophenyl)sulfonylmethyl]-4-methoxyphenyl]methanamine
CID 64640596
[3-chloro-4-[(2,5-dimethylphenyl)sulfonylmethyl]phenyl]methanamine
CID 102670575
[4-[(4-bromophenyl)sulfonylmethyl]-3-fluorophenyl]methanamine
CID 64696775

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-methylphenyl]methanamine?
The IUPAC name of [4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-methylphenyl]methanamine (CID 114486133) is [4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-methylphenyl]methanamine.
What is the SMILES notation for [4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-methylphenyl]methanamine?
The canonical SMILES for [4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-methylphenyl]methanamine is Cc1ccc(S(=O)(=O)Cc2ccc(CN)cc2C)cc1C.
What is the InChIKey of [4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-methylphenyl]methanamine?
The InChIKey is BVUGFNHPBJBTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-12-4-7-17(9-13(12)2)21(19,20)11-16-6-5-15(10-18)8-14(16)3/h4-9H,10-11,18H2,1-3H3.
What are the key properties of [4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-methylphenyl]methanamine?
[4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-methylphenyl]methanamine has a molecular weight of 303.43 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-methylphenyl]methanamine is sourced from PubChem (CID 114486133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).